ELECTRONIC STRUCTURE AND LATTICE DYNAMICS OF THE α-ZnCl2 CRYSTAL
Yu. M. Basalaev, S. A. Marinova
Kemerovo State University, Kemerovo, Russia
Keywords: хлорид цинка, ZnCl
, халькопирит, метод подрешеток, zinc chloride, ZnCl
, chalcopyrite, sublattice method
Abstract
The electronic energy spectrum of the crystal and its sublattices of the crystalline a-phase of zinc chloride, the density of states, the total and deformation density of the charge distribution of valence electrons are calculated from the first principles using the density functional method. Optical vibrational modes are also calculated.
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